@mmoderwell

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz

Phase diagram of MnFeBi4; e_above_hull: 0.263688 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -3.54 THz

Phase diagram of MnFeBi; e_above_hull: 0.284968 eV/atom; predicted_stable: False

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); imaginary modes detected; min freq = -1.07 THz

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -41.1444 eV; energy change = -0.0797 eV; symmetry: P4/nmm → P4/nmm

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -63.0072 eV; energy change = -0.0034 eV; symmetry: P4/mcc → P4/mcc

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -77.3587 eV; energy change = -0.0226 eV; symmetry: P4/nmm → P4/nmm

4 generated crystal structures for the chemical system Mn-Fe-Bi

Supercell 3x3x3 of MnFeBi (Space group: F-43m, 2592 symmetry operations)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å); no imaginary modes; min freq = 0.00 THz

Phase diagram of MnFeBi; e_above_hull: 0.420958 eV/atom; predicted_stable: False

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -80.6568 eV; energy change = 0.0000 eV; symmetry: F-43m → F-43m

8 generated crystal structures for the chemical system Fe-Mn-Bi

MnFe6Bi (space group: P4/mmm #123, crystal system: tetragonal, point group: 4/mmm)

Phase diagram of MnFe5Bi; e_above_hull: 0.426856 eV/atom; predicted_stable: False